ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53415701

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3,3-dimethylbutyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-(3,3-dimethylbutyl)-2-([1,2,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	9.02	-14.01	1	5	0	59	348.497	6	↓ MOL2 SDF SMILES Flexibase

11975017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(2-nitrophenyl)piperazin-1-yl]-2-BLAHylsulfanyl-ethanone 1-[4-(2-nitrophenyl)piperazin-1-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.77	-0.21	-19.68	0	9	0	100	454.537	5	↓ MOL2 SDF SMILES Flexibase

11975033

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[4-nitro-3-(trifluoromethyl)phenyl]-2-BLAHylsulfanyl-acetamide N-[4-nitro-3-(trifluoromethyl)ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	1.67	-19.69	1	8	0	105	453.427	6	↓ MOL2 SDF SMILES Flexibase

11975040

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(5-chloro-2,4-dimethoxy-phenyl)-2-BLAHylsulfanyl-acetamide N-(5-chloro-2,4-dimethoxy-phenyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.37	-0.64	-17.14	1	7	0	78	434.93	6	↓ MOL2 SDF SMILES Flexibase

11975082

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2-propoxyphenyl)-2-BLAHylsulfanyl-acetamide N-(2-propoxyphenyl)-2-BLAHylsulf…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.61	-0.47	-14.57	1	6	0	69	398.513	7	↓ MOL2 SDF SMILES Flexibase

11975122

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-diethoxyphenyl)-2-BLAHylsulfanyl-acetamide N-(2,5-diethoxyphenyl)-2-BLAHyls…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.52	-0.53	-16.97	1	7	0	78	428.539	8	↓ MOL2 SDF SMILES Flexibase

11975136

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-methoxyphenyl)-2-methyl-propyl]-2-BLAHylsulfanyl-acetamide N-[1-(4-methoxyphenyl)-2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	-0.44	-15.14	1	6	0	69	426.567	7	↓ MOL2 SDF SMILES Flexibase

11975139

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-methoxyphenyl)-2-methyl-propyl]-2-BLAHylsulfanyl-acetamide N-[1-(4-methoxyphenyl)-2-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.79	-0.43	-15.13	1	6	0	69	426.567	7	↓ MOL2 SDF SMILES Flexibase

11975178

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[5-(dimethylsulfamoyl)-2,3-dimethyl-phenyl]-2-BLAHylsulfanyl-acetamide N-[5-(dimethylsulfamoyl)-2,3-dim…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.79	-3.95	-22.4	1	8	0	97	475.621	6	↓ MOL2 SDF SMILES Flexibase

11975296

Analogs

11975301

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-chloro-3-methyl-phenyl)-N-(2-cyanoethyl)-2-BLAHylsulfanyl-acetamide N-(4-chloro-3-methyl-phenyl)-N-(…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.48	2.45	-19.66	0	6	0	74	441.969	6	↓ MOL2 SDF SMILES Flexibase

11975413

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-BLAHylsulfanyl-ethanone 1-(6-methoxy-3,4-dihydro-2H-quin…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	0.14	-16.24	0	6	0	60	410.524	4	↓ MOL2 SDF SMILES Flexibase

11975416

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[benzyl-(2-BLAHylsulfanylacetyl)-amino]propanamide 3-[benzyl-(2-BLAHylsulfanylacety…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	-2.32	-19.77	2	7	0	94	425.539	8	↓ MOL2 SDF SMILES Flexibase

11975424

Analogs

11975430
36818155
3495715

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-BLAHylsulfanyl-acetamide N-[1-(4-fluorophenyl)ethyl]-N-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	1.43	-15.82	0	5	0	51	400.504	5	↓ MOL2 SDF SMILES Flexibase

11975430

Analogs

36818155
11975424
3495715

Draw Identity 99% 90% 80% 70%

Popular Name: N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-BLAHylsulfanyl-acetamide N-[1-(4-fluorophenyl)ethyl]-N-me…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.39	2.26	-15.23	0	5	0	51	400.504	5	↓ MOL2 SDF SMILES Flexibase

11975446

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-amino-1-(2-methoxyethyl)-5-(2-BLAHylsulfanylacetyl)-pyrimidine-2,4-dione 6-amino-1-(2-methoxyethyl)-5-(2-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	-3.01	-21.11	3	10	0	137	432.487	7	↓ MOL2 SDF SMILES Flexibase

11975459

Analogs

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Popular Name: ethyl ethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	-0.31	-18.31	1	7	0	86	432.552	7	↓ MOL2 SDF SMILES Flexibase

11975473

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(3-chloro-2,6-diethyl-phenyl)-2-BLAHylsulfanyl-acetamide N-(3-chloro-2,6-diethyl-phenyl)-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	0.41	-13.91	1	5	0	59	430.986	6	↓ MOL2 SDF SMILES Flexibase

11975619

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(2,5-dimethylpyrazol-3-yl)-2-BLAHylsulfanyl-acetamide N-(2,5-dimethylpyrazol-3-yl)-2-B…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.52	-0.36	-18.24	1	7	0	77	358.452	4	↓ MOL2 SDF SMILES Flexibase

11975623

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[3-fluoro-4-[4-(2-BLAHylsulfanylacetyl)piperazin-1-yl]-phenyl]ethanone 1-[3-fluoro-4-[4-(2-BLAHylsulfan…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.85	-0.88	-18.08	0	7	0	71	469.567	5	↓ MOL2 SDF SMILES Flexibase

20891830

Analogs

20891834

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	8.98	-12.04	0	5	0	57	293.373	4	↓ MOL2 SDF SMILES Flexibase

20891834

Analogs

20891830

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	8.99	-12.1	0	5	0	57	293.373	4	↓ MOL2 SDF SMILES Flexibase

20895038

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(p-tolylmethyl)-2-[[2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide N-(p-tolylmethyl)-2-[[2-([1,2,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.72	12.69	-18.72	2	7	0	88	487.61	7	↓ MOL2 SDF SMILES Flexibase

20895042

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-phenyl-2-[[2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)acetyl]amino]benzamide N-phenyl-2-[[2-([1,2,4]triazolo[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	11.94	-20.57	2	7	0	88	459.556	6	↓ MOL2 SDF SMILES Flexibase

20895045

Analogs

21617663
21617667
16763312
16763314
16763318

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)acet N-[(3S)-1,1-dioxothiolan-3-yl]-N…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	6.49	-23.91	0	7	0	85	396.519	4	↓ MOL2 SDF SMILES Flexibase

20895048

Analogs

3495772
142784
18474205

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4-methylcyclohexyl)-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-(4-methylcyclohexyl)-2-([1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	10.3	-13.58	1	5	0	59	360.508	4	↓ MOL2 SDF SMILES Flexibase

20895050

Analogs

20895053

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-N-[2-(1-cyclohexenyl)ethyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (2R)-N-[2-(1-cyclohexenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.77	11.28	-15.58	1	5	0	59	386.546	6	↓ MOL2 SDF SMILES Flexibase

20895053

Analogs

20895050

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[2-(1-cyclohexenyl)ethyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propanamide (2S)-N-[2-(1-cyclohexenyl)ethyl]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.77	11.28	-15.63	1	5	0	59	386.546	6	↓ MOL2 SDF SMILES Flexibase

20895056

Analogs

20895059

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Popular Name: (2R)-1-(4-bromophenyl)-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one (2R)-1-(4-bromophenyl)-2-([1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	12.33	-12.27	0	4	0	47	418.341	4	↓ MOL2 SDF SMILES Flexibase

20895059

Analogs

20895056

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-1-(4-bromophenyl)-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propan-1-one (2S)-1-(4-bromophenyl)-2-([1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.24	12.33	-12.27	0	4	0	47	418.341	4	↓ MOL2 SDF SMILES Flexibase

20895062

Analogs

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Popular Name: 6,7-dimethyl-4-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)chromen-2-one 6,7-dimethyl-4-([1,2,4]triazolo[…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.32	13.92	-16.21	0	5	0	60	393.493	3	↓ MOL2 SDF SMILES Flexibase

22661399

Analogs

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Popular Name: N-(2-methoxyphenyl)-2-[5-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanylmethyl)-1,2,4-oxadiazo N-(2-methoxyphenyl)-2-[5-([1,2,4…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	7.94	-21.19	1	9	0	107	452.521	7	↓ MOL2 SDF SMILES Flexibase

22661406

Analogs

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Popular Name: N-[(3-fluorophenyl)methyl]-N-methyl-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamid N-[(3-fluorophenyl)methyl]-N-met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	11.87	-14.98	0	5	0	51	386.477	5	↓ MOL2 SDF SMILES Flexibase

22675627

Analogs

22118617

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(3-morpholinosulfonylphenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole 1-[(3-morpholinosulfonylphenyl)m…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	8.79	-18.69	0	7	0	77	446.579	5	↓ MOL2 SDF SMILES Flexibase

36640763

Analogs

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Popular Name: 2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)-N-[4-(2,4,6-trimethylphenyl)thiazol-2-yl]ac 2-([1,2,4]triazolo[3,4-b][1,3]be…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.66	13.58	-16.35	1	6	0	72	465.629	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.84	12.15	-48.65	0	6	-1	79	464.621	5	↓ MOL2 SDF SMILES Flexibase

36640766

Analogs

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Popular Name: N-benzhydryl-N-methyl-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-benzhydryl-N-methyl-2-([1,2,4]…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.45	14.89	-15.24	0	5	0	51	444.585	6	↓ MOL2 SDF SMILES Flexibase

36640768

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	11.01	-21.28	1	7	0	86	412.496	6	↓ MOL2 SDF SMILES Flexibase

36640770

Analogs

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Popular Name: N-[(3-methoxyphenyl)methyl]-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-[(3-methoxyphenyl)methyl]-2-([…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	8.91	-15.7	1	6	0	69	384.486	6	↓ MOL2 SDF SMILES Flexibase

36640772

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.91	10.42	-18.08	0	7	0	77	390.49	5	↓ MOL2 SDF SMILES Flexibase

36640774

Analogs

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Popular Name: N-(2-chloro-4,6-dimethyl-phenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-(2-chloro-4,6-dimethyl-phenyl)…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.16	11.75	-15.61	1	5	0	59	402.932	4	↓ MOL2 SDF SMILES Flexibase

36640776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[(2-chloro-4-fluoro-phenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole 1-[(2-chloro-4-fluoro-phenyl)met…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	11.72	-12.42	0	3	0	30	349.843	3	↓ MOL2 SDF SMILES Flexibase

36640778

Analogs

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Popular Name: N-(3-chloro-4-cyano-phenyl)-2-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-(3-chloro-4-cyano-phenyl)-2-([…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.09	10.3	-17.32	1	6	0	83	399.888	4	↓ MOL2 SDF SMILES Flexibase

22707955

Analogs

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Popular Name: 1-[(3-fluorophenyl)methylsulfanyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole 1-[(3-fluorophenyl)methylsulfany…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	11.29	-12.63	0	3	0	30	315.398	3	↓ MOL2 SDF SMILES Flexibase

22707958

Analogs

16763458

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Popular Name: (2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propan (2R)-N-[(1R)-1-(4-fluorophenyl)e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	11.19	-16.11	1	5	0	59	400.504	5	↓ MOL2 SDF SMILES Flexibase

22707961

Analogs

16763458

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Popular Name: (2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propan (2R)-N-[(1S)-1-(4-fluorophenyl)e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	11.19	-16.22	1	5	0	59	400.504	5	↓ MOL2 SDF SMILES Flexibase

22707964

Analogs

16763458

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Popular Name: (2S)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propan (2S)-N-[(1R)-1-(4-fluorophenyl)e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	11.21	-16.28	1	5	0	59	400.504	5	↓ MOL2 SDF SMILES Flexibase

22707967

Analogs

16763458

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)propan (2S)-N-[(1S)-1-(4-fluorophenyl)e…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.51	11.21	-16.08	1	5	0	59	400.504	5	↓ MOL2 SDF SMILES Flexibase

22707972

Analogs

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Popular Name: N-(2-furylmethyl)-N-methyl-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)acetamide N-(2-furylmethyl)-N-methyl-2-([1…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.93	9.92	-17.73	0	6	0	64	358.448	5	↓ MOL2 SDF SMILES Flexibase

22745711

Analogs

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Popular Name: N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl N-[4-(6-methyl-1,3-benzothiazol-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.50	13.42	-19.52	1	6	0	72	487.635	5	↓ MOL2 SDF SMILES Flexibase

22751649

Analogs

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Popular Name: 5-nitro-2-([1,2,4]triazolo[5,4-b][1,3]benzothiazol-1-ylsulfanyl)benzonitrile 5-nitro-2-([1,2,4]triazolo[5,4-b…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.10	10.77	-18.54	0	7	0	100	353.388	3	↓ MOL2 SDF SMILES Flexibase

22751653

Analogs

25450829
26028115

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[5,6-dimethyl-2-(morpholinomethyl)thieno[3,2-e]pyrimidin-4-yl]sulfanyl-[1,2,4]triazolo[3,4-b][1,3] 1-[5,6-dimethyl-2-(morpholinomet…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.46	10.34	-19.12	0	7	0	68	468.633	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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